1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 555063
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(N2CC(C(=O)NCC)CC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H24N4O/c1-3-17-15(21)13-7-8-20(10-13)16-18-11(2)9-14(19-16)12-5-4-6-12/h9,12-13H,3-8,10H2,1-2H3,(H,17,21)
• InChIKey: VSMDXDILFJVKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.409484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8237811
• LogD (pH = 7.4): 1.8808813
• Log P: 1.8816614
• 摩尔折射率: 83.3745 cm^3
• 极化性: 31.375036 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.26
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4